Thermodynamics of hydrogen bonding from molecular orbital theory. 2: Organics

Journal Article · Sun Jun 01 04:00:00 EDT 1997 · AIChE Journal

DOI:https://doi.org/10.1002/aic.690430623· OSTI ID:556707

Wolbach, J P; Sandler, S I ^[1]

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1. Univ. of Delaware, Newark, DE (United States)

Hartree-Fock theory and density functional theory were used to compute the enthalpy and entropy changes of dimerization for a number of hydrogen-bonding compounds. In Part 1, the calculational methods and procedures use for the water dimer are described, and the results obtained are compared with those of others and with experimental estimates in the literature. Here, a variety of organic compounds that can self associate and/or cross associate are considered. The results obtained for the self-association of these compounds are compared with estimates obtained from various types of experimental data. The results are also used to examine the validity of group-contribution methods for hydrogen-bonding mixtures and to test a simple estimation procedure for cross dimerization that can reduce the number of calculations, such as those described here, that need to be done.

• Sponsoring Organization: National Science Foundation, Washington, DC (United States); USDOE, Washington, DC (United States)
• OSTI ID: 556707
• Journal Information: AIChE Journal, Journal Name: AIChE Journal Journal Issue: 6 Vol. 43; ISSN AICEAC; ISSN 0001-1541
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
CHEMICAL BONDS
DIMERIZATION
EQUATIONS OF STATE
HYDROGEN
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
ORGANIC COMPOUNDS
PHASE STUDIES
THERMODYNAMICS